N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]acetamide

C21H21BrN4O5 — CID 118905730

IUPACN-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]acetamide
SMILESCOc1cc(Nc2ncc(Br)c(Oc3ccccc3NC(C)=O)n2)cc(OC)c1OC
InChIInChI=1S/C21H21BrN4O5/c1-12(27)24-15-7-5-6-8-16(15)31-20-14(22)11-23-21(26-20)25-13-9-17(28-2)19(30-4)18(10-13)29-3/h5-11H,1-4H3,(H,24,27)(H,23,25,26)
InChIKeyXPPGBDAVTPVAML-UHFFFAOYSA-N
MW489.33 g/mol
LogP4.76
Rot. Bonds8

About N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]acetamide

N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]acetamide (PubChem CID 118905730) has the molecular formula C21H21BrN4O5 and a molecular weight of 489.33 g/mol. Its IUPAC name is N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]acetamide.

Molecular Properties

Compound NameN-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]acetamide
PubChem CID118905730
Molecular FormulaC21H21BrN4O5
Molecular Weight489.33 g/mol
Exact Mass488.07
IUPAC NameN-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]acetamide
SMILESCOc1cc(Nc2ncc(Br)c(Oc3ccccc3NC(C)=O)n2)cc(OC)c1OC
InChIInChI=1S/C21H21BrN4O5/c1-12(27)24-15-7-5-6-8-16(15)31-20-14(22)11-23-21(26-20)25-13-9-17(28-2)19(30-4)18(10-13)29-3/h5-11H,1-4H3,(H,24,27)(H,23,25,26)
InChIKeyXPPGBDAVTPVAML-UHFFFAOYSA-N
XLogP4.76
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.33
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]acetamide?
The IUPAC name of N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]acetamide (CID 118905730) is N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]acetamide.
What is the SMILES notation for N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]acetamide?
The canonical SMILES for N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]acetamide is COc1cc(Nc2ncc(Br)c(Oc3ccccc3NC(C)=O)n2)cc(OC)c1OC.
What is the InChIKey of N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]acetamide?
The InChIKey is XPPGBDAVTPVAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O5/c1-12(27)24-15-7-5-6-8-16(15)31-20-14(22)11-23-21(26-20)25-13-9-17(28-2)19(30-4)18(10-13)29-3/h5-11H,1-4H3,(H,24,27)(H,23,25,26).
What are the key properties of N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]acetamide?
N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]acetamide has a molecular weight of 489.33 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]acetamide is sourced from PubChem (CID 118905730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).